Crystallography Open Database

Information card for entry 1004007

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Coordinates	1004007.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tungsten Sulfide cluster
Chemical name	octakis(μu~3~-sulfido)-hexakis(tert-butylamine)-hexa-tungsten tert-butylamine solvate
Formula	C32 H88 N8 S8 W6
Calculated formula	C32 H88 N8 S8 W6
SMILES	C(C)(C)(C)[NH2][W]123[S]5[W]67([NH2]C(C)(C)C)[S]1[W]18([NH2]C(C)(C)C)[S]4[W]9([S]6[W]65([NH2]C(C)(C)C)[S]2[W]4([NH2]C(C)(C)C)([S]69)[S]31)([NH2]C(C)(C)C)[S]78.NC(C)(C)C.NC(C)(C)C
Title of publication	Synthesis, Characterization, and Ligand Exchange Studies of W6S8L6 Cluster Compounds
Authors of publication	Song Jin; Ran Zhou; Ellen M. Scheuer; Jennifer Adamchuk; Lori L. Rayburn; Francis J. DiSalvo
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2666 - 2674
a	23.1036 ± 0.0004 Å
b	20.8216 ± 0.0003 Å
c	11.497 Å
α	90°
β	99.703 ± 0.001°
γ	90°
Cell volume	5451.46 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for all reflections	0.0905
Weighted residual factors for significantly intense reflections	0.0747
Goodness-of-fit parameter for all reflections	1.061
Goodness-of-fit parameter for significantly intense reflections	0.969
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192782 (current)	2017-03-02	cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items.	1004007.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1004007.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	1004007.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	1004007.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1004007.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1004007.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	1004007.cif
16607	2011-03-25	Updating several entries with Inorg. Chem. data WARNING!!: Entries 2000032, 2000034, 2000036 and 2000037 should be deleted, clear duplicates and including coordinates of symmetry related atoms.	1004007.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	1004007.cif
900	2009-11-21	cif/ Renaming data blocks of all COD CIFs so that they have COD number (taken from the COD file name) as their datablock number: find ? -name \.cif \ \| xargs \ perl \ -MFile::Basename \ -i \ -lpe 's/^data_([^\s])/"data_".basename($ARGV, ".cif")/e' After this change, 'cif2cod' will give correct keys in the generated table. Also, data block names are guaranteed to be distinct, so any subset of COD CIFs can be concatenated into one file without introducing ambiguity.	1004007.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	1004007.cif
172	2008-02-24	26 files corrected.	1004007.cif
20	2008-01-26	Removing white space at the end of all lines from all COD CIF files: in the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\s+\n$/\n/'	1004007.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	1004007.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1004007.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	1004007.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	1004007.cif